N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide

C26H33Cl2NO3S — CID 122190132

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNS(=O)(=O)c3cc(Cl)cc(Cl)c3O)CCC[C@]21C
InChIInChI=1S/C26H33Cl2NO3S/c1-16(2)17-6-8-20-18(12-17)7-9-23-25(3,10-5-11-26(20,23)4)15-29-33(31,32)22-14-19(27)13-21(28)24(22)30/h6,8,12-14,16,23,29-30H,5,7,9-11,15H2,1-4H3/t23-,25-,26+/m0/s1
InChIKeyIOWHCIAPDTUTDC-AYRHNUGRSA-N
MW510.53 g/mol
LogP6.81
Rot. Bonds5

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide (PubChem CID 122190132) has the molecular formula C26H33Cl2NO3S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
PubChem CID122190132
Molecular FormulaC26H33Cl2NO3S
Molecular Weight510.53 g/mol
Exact Mass509.16
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNS(=O)(=O)c3cc(Cl)cc(Cl)c3O)CCC[C@]21C
InChIInChI=1S/C26H33Cl2NO3S/c1-16(2)17-6-8-20-18(12-17)7-9-23-25(3,10-5-11-26(20,23)4)15-29-33(31,32)22-14-19(27)13-21(28)24(22)30/h6,8,12-14,16,23,29-30H,5,7,9-11,15H2,1-4H3/t23-,25-,26+/m0/s1
InChIKeyIOWHCIAPDTUTDC-AYRHNUGRSA-N
XLogP6.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide (CID 122190132) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNS(=O)(=O)c3cc(Cl)cc(Cl)c3O)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
The InChIKey is IOWHCIAPDTUTDC-AYRHNUGRSA-N. The full InChI is InChI=1S/C26H33Cl2NO3S/c1-16(2)17-6-8-20-18(12-17)7-9-23-25(3,10-5-11-26(20,23)4)15-29-33(31,32)22-14-19(27)13-21(28)24(22)30/h6,8,12-14,16,23,29-30H,5,7,9-11,15H2,1-4H3/t23-,25-,26+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide has a molecular weight of 510.53 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 122190132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).