(2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H31ClN2O6S — CID 125054320

About (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125054320) has the molecular formula C29H31ClN2O6S and a molecular weight of 571.10 g/mol. Its IUPAC name is (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125054320
• Molecular Formula: C29H31ClN2O6S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.16
• IUPAC Name: (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCC1(CC)C[C@@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)c2ccccc2O1
• InChI: InChI=1S/C29H31ClN2O6S/c1-4-29(5-2)17-23(22-8-6-7-9-25(22)38-29)31-28(33)27-18-32(24-16-19(30)10-15-26(24)37-27)39(34,35)21-13-11-20(36-3)12-14-21/h6-16,23,27H,4-5,17-18H2,1-3H3,(H,31,33)/t23-,27-/m1/s1
• InChIKey: UDBJMDBJTGMFFW-YIXXDRMTSA-N
• XLogP: 5.50
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125054320) is (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC1(CC)C[C@@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)c2ccccc2O1.

What is the InChIKey of (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UDBJMDBJTGMFFW-YIXXDRMTSA-N. The full InChI is InChI=1S/C29H31ClN2O6S/c1-4-29(5-2)17-23(22-8-6-7-9-25(22)38-29)31-28(33)27-18-32(24-16-19(30)10-15-26(24)37-27)39(34,35)21-13-11-20(36-3)12-14-21/h6-16,23,27H,4-5,17-18H2,1-3H3,(H,31,33)/t23-,27-/m1/s1.

What are the key properties of (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125054320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).