acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene

C27H41N3O4S — CID 143073150

IUPACacetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene
SMILESC#C.CC(C)CN(CCCNC(=O)O[C@H](C)CCO)S(=O)c1ccc(N)cc1.Cc1ccccc1
InChIInChI=1S/C18H31N3O4S.C7H8.C2H2/c1-14(2)13-21(26(24)17-7-5-16(19)6-8-17)11-4-10-20-18(23)25-15(3)9-12-22;1-7-5-3-2-4-6-7;1-2/h5-8,14-15,22H,4,9-13,19H2,1-3H3,(H,20,23);2-6H,1H3;1-2H/t15-,26?;;/m1../s1
InChIKeyFZVUIIUHBWCFAQ-LMWNLHBOSA-N
MW503.71 g/mol
LogP4.38
Rot. Bonds11

About acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene

acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene (PubChem CID 143073150) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene.

Molecular Properties

Compound Nameacetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene
PubChem CID143073150
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Nameacetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene
SMILESC#C.CC(C)CN(CCCNC(=O)O[C@H](C)CCO)S(=O)c1ccc(N)cc1.Cc1ccccc1
InChIInChI=1S/C18H31N3O4S.C7H8.C2H2/c1-14(2)13-21(26(24)17-7-5-16(19)6-8-17)11-4-10-20-18(23)25-15(3)9-12-22;1-7-5-3-2-4-6-7;1-2/h5-8,14-15,22H,4,9-13,19H2,1-3H3,(H,20,23);2-6H,1H3;1-2H/t15-,26?;;/m1../s1
InChIKeyFZVUIIUHBWCFAQ-LMWNLHBOSA-N
XLogP4.38
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate
CID 142959582
ethane;methyl N-(3-hydroxypropyl)carbamate;toluene
CID 143296945
3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate
CID 139397465
benzyl N-(6-methylheptyl)carbamate
CID 59918495
1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea
CID 513775
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
[methoxy(phenyl)methyl] N-[6-[[methoxy(phenyl)methoxy]carbonylamino]hexyl]carbamate
CID 141260838
tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene
CID 143072901
benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009071
[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009099

Frequently Asked Questions

What is the IUPAC name of acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
The IUPAC name of acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene (CID 143073150) is acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene.
What is the SMILES notation for acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
The canonical SMILES for acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene is C#C.CC(C)CN(CCCNC(=O)O[C@H](C)CCO)S(=O)c1ccc(N)cc1.Cc1ccccc1.
What is the InChIKey of acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
The InChIKey is FZVUIIUHBWCFAQ-LMWNLHBOSA-N. The full InChI is InChI=1S/C18H31N3O4S.C7H8.C2H2/c1-14(2)13-21(26(24)17-7-5-16(19)6-8-17)11-4-10-20-18(23)25-15(3)9-12-22;1-7-5-3-2-4-6-7;1-2/h5-8,14-15,22H,4,9-13,19H2,1-3H3,(H,20,23);2-6H,1H3;1-2H/t15-,26?;;/m1../s1.
What are the key properties of acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene has a molecular weight of 503.71 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene is sourced from PubChem (CID 143073150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).