(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

C29H30N2O4S — CID 134286188

IUPAC(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESO=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)C[C@@H]1[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2
InChIInChI=1S/C29H30N2O4S/c32-21-9-8-19-13-26-24-12-20-14-27(36(34,35)22-4-2-1-3-5-22)28(33)30-25(20)16-29(24,23(19)15-21)10-11-31(26)17-18-6-7-18/h1-5,8-9,14-15,18,24,26,32H,6-7,10-13,16-17H2,(H,30,33)/t24-,26+,29+/m1/s1
InChIKeyKTLFYJBKIPWGAY-AZIXZEHSSA-N
MW502.64 g/mol
LogP3.61
Rot. Bonds4

About (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (PubChem CID 134286188) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.

Molecular Properties

Compound Name(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
PubChem CID134286188
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESO=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)C[C@@H]1[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2
InChIInChI=1S/C29H30N2O4S/c32-21-9-8-19-13-26-24-12-20-14-27(36(34,35)22-4-2-1-3-5-22)28(33)30-25(20)16-29(24,23(19)15-21)10-11-31(26)17-18-6-7-18/h1-5,8-9,14-15,18,24,26,32H,6-7,10-13,16-17H2,(H,30,33)/t24-,26+,29+/m1/s1
InChIKeyKTLFYJBKIPWGAY-AZIXZEHSSA-N
XLogP3.61
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The IUPAC name of (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (CID 134286188) is (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.
What is the SMILES notation for (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The canonical SMILES for (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is O=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)C[C@@H]1[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2.
What is the InChIKey of (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The InChIKey is KTLFYJBKIPWGAY-AZIXZEHSSA-N. The full InChI is InChI=1S/C29H30N2O4S/c32-21-9-8-19-13-26-24-12-20-14-27(36(34,35)22-4-2-1-3-5-22)28(33)30-25(20)16-29(24,23(19)15-21)10-11-31(26)17-18-6-7-18/h1-5,8-9,14-15,18,24,26,32H,6-7,10-13,16-17H2,(H,30,33)/t24-,26+,29+/m1/s1.
What are the key properties of (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one has a molecular weight of 502.64 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is sourced from PubChem (CID 134286188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).