N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide

C27H43ClN2O4S — CID 66560335

IUPACN-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)CC[C@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)[C@H]3[C@@H](N)[C@](C)(O)CC[C@@H]32)cc1
InChIInChI=1S/C27H43ClN2O4S/c1-17-7-9-18(10-8-17)35(32,33)30-25(4)14-11-20(22-19(25)12-15-26(5,31)23(22)29)27(6)16-13-21(28)24(2,3)34-27/h7-10,19-23,30-31H,11-16,29H2,1-6H3/t19-,20-,21-,22-,23+,25-,26+,27+/m0/s1
InChIKeyNMTSPLNZYWUHAU-ASJITBHQSA-N
MW527.17 g/mol
LogP4.50
Rot. Bonds4

About N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide

N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide (PubChem CID 66560335) has the molecular formula C27H43ClN2O4S and a molecular weight of 527.17 g/mol. Its IUPAC name is N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide
PubChem CID66560335
Molecular FormulaC27H43ClN2O4S
Molecular Weight527.17 g/mol
Exact Mass526.26
IUPAC NameN-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)CC[C@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)[C@H]3[C@@H](N)[C@](C)(O)CC[C@@H]32)cc1
InChIInChI=1S/C27H43ClN2O4S/c1-17-7-9-18(10-8-17)35(32,33)30-25(4)14-11-20(22-19(25)12-15-26(5,31)23(22)29)27(6)16-13-21(28)24(2,3)34-27/h7-10,19-23,30-31H,11-16,29H2,1-6H3/t19-,20-,21-,22-,23+,25-,26+,27+/m0/s1
InChIKeyNMTSPLNZYWUHAU-ASJITBHQSA-N
XLogP4.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.17
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 139095698
N-[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]-4-methylbenzenesulfonamide
CID 102363883
N-[(1S,2S,5R)-2-amino-2-methyl-5-prop-1-en-2-ylcyclohexyl]-4-methylbenzenesulfonamide
CID 102100745
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-(1-hydroxy-2,3-dihydroinden-1-yl)-4-methylbenzenesulfonamide;hydroxylamine
CID 158606883
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 115308869
4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
CID 11845877
1-[(2S,3R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 59004857
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
CID 102497273

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide (CID 66560335) is N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@]2(C)CC[C@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)[C@H]3[C@@H](N)[C@](C)(O)CC[C@@H]32)cc1.
What is the InChIKey of N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is NMTSPLNZYWUHAU-ASJITBHQSA-N. The full InChI is InChI=1S/C27H43ClN2O4S/c1-17-7-9-18(10-8-17)35(32,33)30-25(4)14-11-20(22-19(25)12-15-26(5,31)23(22)29)27(6)16-13-21(28)24(2,3)34-27/h7-10,19-23,30-31H,11-16,29H2,1-6H3/t19-,20-,21-,22-,23+,25-,26+,27+/m0/s1.
What are the key properties of N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide?
N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 527.17 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66560335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).