N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide

C27H36F3N3O4S2 — CID 171543083

IUPACN-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
SMILESCOC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN(C)C)CSc3ccc(F)cc3)c(F)c2)CCCCCC1
InChIInChI=1S/C27H36F3N3O4S2/c1-33(2)15-12-20(18-38-21-10-8-19(28)9-11-21)31-25-23(29)16-22(17-24(25)30)39(35,36)32-26(34)27(37-3)13-6-4-5-7-14-27/h8-11,16-17,20,31H,4-7,12-15,18H2,1-3H3,(H,32,34)/t20-/m1/s1
InChIKeyZBLMXIJYGNELHN-HXUWFJFHSA-N
MW587.73 g/mol
LogP5.17
Rot. Bonds12

About N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide

N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide (PubChem CID 171543083) has the molecular formula C27H36F3N3O4S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
PubChem CID171543083
Molecular FormulaC27H36F3N3O4S2
Molecular Weight587.73 g/mol
Exact Mass587.21
IUPAC NameN-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
SMILESCOC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN(C)C)CSc3ccc(F)cc3)c(F)c2)CCCCCC1
InChIInChI=1S/C27H36F3N3O4S2/c1-33(2)15-12-20(18-38-21-10-8-19(28)9-11-21)31-25-23(29)16-22(17-24(25)30)39(35,36)32-26(34)27(37-3)13-6-4-5-7-14-27/h8-11,16-17,20,31H,4-7,12-15,18H2,1-3H3,(H,32,34)/t20-/m1/s1
InChIKeyZBLMXIJYGNELHN-HXUWFJFHSA-N
XLogP5.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?
The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide (CID 171543083) is N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?
The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide is COC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN(C)C)CSc3ccc(F)cc3)c(F)c2)CCCCCC1.
What is the InChIKey of N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?
The InChIKey is ZBLMXIJYGNELHN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36F3N3O4S2/c1-33(2)15-12-20(18-38-21-10-8-19(28)9-11-21)31-25-23(29)16-22(17-24(25)30)39(35,36)32-26(34)27(37-3)13-6-4-5-7-14-27/h8-11,16-17,20,31H,4-7,12-15,18H2,1-3H3,(H,32,34)/t20-/m1/s1.
What are the key properties of N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?
N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide has a molecular weight of 587.73 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide is sourced from PubChem (CID 171543083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).