5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide

C31H31N7O4S2 — CID 118481456

IUPAC5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cccc6c(N(C)C)cccc56)C4)n23)cc1
InChIInChI=1S/C31H31N7O4S2/c1-20-10-14-23(15-11-20)44(41,42)37-17-16-27-31(37)32-19-29-33-34-30(38(27)29)21-12-13-22(18-21)35-43(39,40)28-9-5-6-24-25(28)7-4-8-26(24)36(2)3/h4-11,14-17,19,21-22,35H,12-13,18H2,1-3H3/t21-,22+/m1/s1
InChIKeyDTCRGRHULRZMKF-YADHBBJMSA-N
MW629.77 g/mol
LogP4.46
Rot. Bonds7

About 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide (PubChem CID 118481456) has the molecular formula C31H31N7O4S2 and a molecular weight of 629.77 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide
PubChem CID118481456
Molecular FormulaC31H31N7O4S2
Molecular Weight629.77 g/mol
Exact Mass629.19
IUPAC Name5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cccc6c(N(C)C)cccc56)C4)n23)cc1
InChIInChI=1S/C31H31N7O4S2/c1-20-10-14-23(15-11-20)44(41,42)37-17-16-27-31(37)32-19-29-33-34-30(38(27)29)21-12-13-22(18-21)35-43(39,40)28-9-5-6-24-25(28)7-4-8-26(24)36(2)3/h4-11,14-17,19,21-22,35H,12-13,18H2,1-3H3/t21-,22+/m1/s1
InChIKeyDTCRGRHULRZMKF-YADHBBJMSA-N
XLogP4.46
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide (CID 118481456) is 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cccc6c(N(C)C)cccc56)C4)n23)cc1.
What is the InChIKey of 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide?
The InChIKey is DTCRGRHULRZMKF-YADHBBJMSA-N. The full InChI is InChI=1S/C31H31N7O4S2/c1-20-10-14-23(15-11-20)44(41,42)37-17-16-27-31(37)32-19-29-33-34-30(38(27)29)21-12-13-22(18-21)35-43(39,40)28-9-5-6-24-25(28)7-4-8-26(24)36(2)3/h4-11,14-17,19,21-22,35H,12-13,18H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide has a molecular weight of 629.77 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118481456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).