N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide

C32H35N5O5S2 — CID 67362620

IUPACN-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](NS(=O)(=O)C5CC5)C4)n23)cc1
InChIInChI=1S/C32H35N5O5S2/c1-20-4-12-26(13-5-20)44(41,42)36-17-16-27-31(36)33-19-28-29(21-6-9-23(10-7-21)32(2,3)38)34-30(37(27)28)22-8-11-24(18-22)35-43(39,40)25-14-15-25/h4-7,9-10,12-13,16-17,19,22,24-25,35,38H,8,11,14-15,18H2,1-3H3/t22-,24+/m1/s1
InChIKeyJBCDKXZQDLARCF-VWNXMTODSA-N
MW633.80 g/mol
LogP4.84
Rot. Bonds8

About N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide

N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide (PubChem CID 67362620) has the molecular formula C32H35N5O5S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
PubChem CID67362620
Molecular FormulaC32H35N5O5S2
Molecular Weight633.80 g/mol
Exact Mass633.21
IUPAC NameN-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](NS(=O)(=O)C5CC5)C4)n23)cc1
InChIInChI=1S/C32H35N5O5S2/c1-20-4-12-26(13-5-20)44(41,42)36-17-16-27-31(36)33-19-28-29(21-6-9-23(10-7-21)32(2,3)38)34-30(37(27)28)22-8-11-24(18-22)35-43(39,40)25-14-15-25/h4-7,9-10,12-13,16-17,19,22,24-25,35,38H,8,11,14-15,18H2,1-3H3/t22-,24+/m1/s1
InChIKeyJBCDKXZQDLARCF-VWNXMTODSA-N
XLogP4.84
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide (CID 67362620) is N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](NS(=O)(=O)C5CC5)C4)n23)cc1.
What is the InChIKey of N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?
The InChIKey is JBCDKXZQDLARCF-VWNXMTODSA-N. The full InChI is InChI=1S/C32H35N5O5S2/c1-20-4-12-26(13-5-20)44(41,42)36-17-16-27-31(36)33-19-28-29(21-6-9-23(10-7-21)32(2,3)38)34-30(37(27)28)22-8-11-24(18-22)35-43(39,40)25-14-15-25/h4-7,9-10,12-13,16-17,19,22,24-25,35,38H,8,11,14-15,18H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?
N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide has a molecular weight of 633.80 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 67362620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).