N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide

C35H36ClN5O5S — CID 52914374

IUPACN-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
SMILESC[C@@H](Cl)[C@@H]1CNc2cc(O)c3cc(CNC(=O)CCNS(=O)(=O)c4ccc(-c5ncc(-c6ccc(N(C)C)cc6)o5)cc4)ccc3c21
InChIInChI=1S/C35H36ClN5O5S/c1-21(36)29-19-37-30-17-31(42)28-16-22(4-13-27(28)34(29)30)18-38-33(43)14-15-40-47(44,45)26-11-7-24(8-12-26)35-39-20-32(46-35)23-5-9-25(10-6-23)41(2)3/h4-13,16-17,20-21,29,37,40,42H,14-15,18-19H2,1-3H3,(H,38,43)/t21-,29+/m1/s1
InChIKeySOXSHEAEVVYPBD-PBBNMVCDSA-N
MW674.22 g/mol
LogP6.05
Rot. Bonds11

About N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide

N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide (PubChem CID 52914374) has the molecular formula C35H36ClN5O5S and a molecular weight of 674.22 g/mol. Its IUPAC name is N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
PubChem CID52914374
Molecular FormulaC35H36ClN5O5S
Molecular Weight674.22 g/mol
Exact Mass673.21
IUPAC NameN-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
SMILESC[C@@H](Cl)[C@@H]1CNc2cc(O)c3cc(CNC(=O)CCNS(=O)(=O)c4ccc(-c5ncc(-c6ccc(N(C)C)cc6)o5)cc4)ccc3c21
InChIInChI=1S/C35H36ClN5O5S/c1-21(36)29-19-37-30-17-31(42)28-16-22(4-13-27(28)34(29)30)18-38-33(43)14-15-40-47(44,45)26-11-7-24(8-12-26)35-39-20-32(46-35)23-5-9-25(10-6-23)41(2)3/h4-13,16-17,20-21,29,37,40,42H,14-15,18-19H2,1-3H3,(H,38,43)/t21-,29+/m1/s1
InChIKeySOXSHEAEVVYPBD-PBBNMVCDSA-N
XLogP6.05
TPSA136.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.22
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide with MolForge

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Related Compounds

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
CID 66871362
N-(2-aminoethyl)-4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]benzenesulfonamide
CID 10194069
4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 10114217
3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 92504991
3-[(4-fluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 17192146
4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid
CID 88570500
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 31544702
3-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8545586
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]propanamide
CID 55637530
N-butan-2-yl-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258693
N-octyl-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258829
4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55636112

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?
The IUPAC name of N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide (CID 52914374) is N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide is C[C@@H](Cl)[C@@H]1CNc2cc(O)c3cc(CNC(=O)CCNS(=O)(=O)c4ccc(-c5ncc(-c6ccc(N(C)C)cc6)o5)cc4)ccc3c21.
What is the InChIKey of N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?
The InChIKey is SOXSHEAEVVYPBD-PBBNMVCDSA-N. The full InChI is InChI=1S/C35H36ClN5O5S/c1-21(36)29-19-37-30-17-31(42)28-16-22(4-13-27(28)34(29)30)18-38-33(43)14-15-40-47(44,45)26-11-7-24(8-12-26)35-39-20-32(46-35)23-5-9-25(10-6-23)41(2)3/h4-13,16-17,20-21,29,37,40,42H,14-15,18-19H2,1-3H3,(H,38,43)/t21-,29+/m1/s1.
What are the key properties of N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?
N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide has a molecular weight of 674.22 g/mol, XLogP of 6.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-2,3-dihydro-1H-benzo[e]indol-7-yl]methyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 52914374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).